ID: ALA269349

Max Phase: Preclinical

Molecular Formula: C50H74N12O9

Molecular Weight: 987.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1

Standard InChI:  InChI=1S/C50H74N12O9/c1-29(2)19-36(42(64)24-43(65)57-38(20-30(3)4)46(67)59-37(45(51)66)21-32-13-8-6-9-14-32)58-47(68)39(22-34-25-52-27-54-34)60-49(70)44(33-15-10-7-11-16-33)61-48(69)41-17-12-18-62(41)50(71)40(56-31(5)63)23-35-26-53-28-55-35/h6,8-9,13-14,25-30,33,36-42,44,64H,7,10-12,15-24H2,1-5H3,(H2,51,66)(H,52,54)(H,53,55)(H,56,63)(H,57,65)(H,58,68)(H,59,67)(H,60,70)(H,61,69)/t36-,37-,38-,39-,40-,41+,42-,44-/m0/s1

Standard InChI Key:  FKDAFTKTOYPFII-KMVXVDKCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 987.22

Molecular Weight (Monoisotopic): 986.5702

AlogP: 0.99

#Rotatable Bonds: 26

Polar Surface Area: 315.59

Molecular Species: NEUTRAL

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 6.84

CX LogP: 0.00

CX LogD: -0.10

Aromatic Rings: 3

Heavy Atoms: 71

QED Weighted: 0.05

Np Likeness Score: -0.01

References

1. Hui KY, Holtzman EJ, Quinones MA, Hollenberg NK, Haber E..  (1988)  Design of rat renin inhibitory peptides.,  31  (9): [PMID:3045320] [10.1021/jm00117a003]

Source

Source(1):

• Scientific Literature